Preserve multiplicity throughout Species representations #99
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When an xyz guess is given for a species, the
.mol
and.mol_list
attributes are updated accordingly to match atom order. However, currently the multiplicity is guessed by openbable, and it might not be the same as the multiplicity given via the 2D graph representation.A similar issue occurs when testing for isomorphism after generating conformers.
This PR makes sure the species multiplicity is consistent throughout its representations.